5KHW
| Crystal structure of JAK1 in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Tyrosine-protein kinase JAK1 | Authors: | Han, S, Caspers, N.L. | Deposit date: | 2016-06-16 | Release date: | 2016-11-09 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system. Acta Crystallogr F Struct Biol Commun, 72, 2016
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5C27
| Crystal structure of SYK in complex with compound 2 | Descriptor: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, GLU-VAL-TYR-GLU-SER, GLYCEROL, ... | Authors: | Han, S, Chang, J. | Deposit date: | 2015-06-15 | Release date: | 2015-10-07 | Last modified: | 2016-02-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP). Chemmedchem, 11, 2016
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4H1J
| Crystal structure of PYK2 with the pyrazole 13a | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea, Protein-tyrosine kinase 2-beta | Authors: | Han, S. | Deposit date: | 2012-09-10 | Release date: | 2012-11-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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6V7N
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4H1M
| Crystal structure of PYK2 with the indole 10c | Descriptor: | 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta | Authors: | Han, S. | Deposit date: | 2012-09-10 | Release date: | 2012-11-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4U1F
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3TUB
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4OOM
| Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide) | Descriptor: | (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide, Cell division protein FtsI [Peptidoglycan synthetase] | Authors: | Han, S, Caspers, N, Knafels, J.D. | Deposit date: | 2014-02-03 | Release date: | 2014-05-07 | Last modified: | 2014-05-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria. J.Med.Chem., 57, 2014
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6BBU
| Crystal Structure of JAK1 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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6BBV
| Crystal Structure of JAK2 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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5ZCH
| Crystal structure of OsPP2C50 I267W:OsPYL/RCAR3 with (+)-ABA | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3, MAGNESIUM ION, ... | Authors: | Lee, S, Han, S. | Deposit date: | 2018-02-17 | Release date: | 2019-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.474 Å) | Cite: | Comprehensive survey of the VxG Phi L motif of PP2Cs from Oryza sativa reveals the critical role of the fourth position in regulation of ABA responsiveness. Plant Mol.Biol., 101, 2019
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5ZCG
| Crystal structure of OsPP2C50 S265L/I267V:OsPYL/RCAR3 with (+)-ABA | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABA receptor RCAR3, MAGNESIUM ION, ... | Authors: | Lee, S, Han, S. | Deposit date: | 2018-02-17 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Comprehensive survey of the VxG Phi L motif of PP2Cs from Oryza sativa reveals the critical role of the fourth position in regulation of ABA responsiveness. Plant Mol.Biol., 101, 2019
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1KND
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with Catechol under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, CATECHOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-18 | Release date: | 2002-03-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
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3TGE
| A novel series of potent and selective PDE5 inhibitor1 | Descriptor: | 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Han, S. | Deposit date: | 2011-08-17 | Release date: | 2011-11-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Investigation of the pyrazinones as PDE5 inhibitors: Evaluation of regioisomeric projections into the solvent region. Bioorg.Med.Chem.Lett., 21, 2011
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3TGG
| A novel series of potent and selective PDE5 inhibitor2 | Descriptor: | 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Han, S. | Deposit date: | 2011-08-17 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Investigation of the pyrazinones as PDE5 inhibitors: evaluation of regioisomeric projections into the solvent region. Bioorg.Med.Chem.Lett., 21, 2011
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1KNF
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 3-methyl Catechol under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, 3-METHYLCATECHOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-18 | Release date: | 2002-03-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
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1KMY
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 2,3-dihydroxybiphenyl under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, BIPHENYL-2,3-DIOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-17 | Release date: | 2002-02-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
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4PY1
| Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine | Descriptor: | 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2014-03-25 | Release date: | 2014-09-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold. Bioorg.Med.Chem.Lett., 24, 2014
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3ET7
| Crystal structure of PYK2 complexed with PF-2318841 | Descriptor: | 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one, PHOSPHATE ION, Protein tyrosine kinase 2 beta | Authors: | Han, S. | Deposit date: | 2008-10-07 | Release date: | 2009-06-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Trifluoromethylpyrimidine-based inhibitors of proline-rich tyrosine kinase 2 (PYK2): structure-activity relationships and strategies for the elimination of reactive metabolite formation. Bioorg.Med.Chem.Lett., 18, 2008
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3H3C
| Crystal structure of PYK2 in complex with Sulfoximine-substituted trifluoromethylpyrimidine analog | Descriptor: | 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide, Protein tyrosine kinase 2 beta, SULFATE ION | Authors: | Han, S, Mistry, A. | Deposit date: | 2009-04-16 | Release date: | 2009-05-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity. Bioorg.Med.Chem.Lett., 19, 2009
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4IO9
| Crystal structure of compound 4d bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4IOA
| Crystal structure of compound 4e bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4IOC
| Crystal structure of compound 4f bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4HCV
| Crystal structure of ITK in complex with compound 53 | Descriptor: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Han, S, Caspers, N. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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1AV8
| RIBONUCLEOTIDE REDUCTASE R2 SUBUNIT FROM E. COLI | Descriptor: | MU-OXO-DIIRON, RIBONUCLEOTIDE REDUCTASE R2 | Authors: | Han, S, Arvai, A, Tainer, J.A. | Deposit date: | 1997-09-30 | Release date: | 1998-10-28 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Characterization of Y122F R2 of Escherichia coli ribonucleotide reductase by time-resolved physical biochemical methods and X-ray crystallography. Biochemistry, 37, 1998
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